Good content! Some parts are tough to grasp, but it’s all good!

Very helpful! Still find docking complicated, but good start<3

Hello teacher, I want to get connect. could you please provide your email or other contact source?

Thanks for the video tutorial. I have avogadro but in my version there is no tool to calculate electron density. I followed the path as told in this video tutorial but there are only two options in create surfaces ---> surface type----> Van der wals and Electrostatic potential. What may be wrong with my version? its 1.2 version.

what does emission mean?

So nice method to explain. Looks great .. keep on, please describe graph of emission and absorption in a single vedio for comparison and understandings

Thanks so much for sharing!!!

Please do a tutorial for energy decomposition analysis

love it so much, thank you you help me so nice!

Thanks a lot for the immensely informative video. Can you please make a video on the process of calculating spin orbit coupling constant using Gaussian package?

How to copy 4 code lines in 2:40 ? Where can I find that?

Nice description for bsse correction. Can you please explain this for larger systems, say for 3 Water molecules or larger?

🥰

Hi can you make a video on fixing - "Reading Molecular file failed" in aavogadro. I am accutually unable to open my output files.

Hi Anna,how to get the coordinates of the TS guess after PES scan

Thanks for your useful videos. Indeed I am looking for a way to calculate ESP charge of a molecule by ORCA. Any comments would be appreciated.

Can we convert output files into pdb?

the link for the lab experiment is not working could you please update it ?

Hello guys, the current version of Avogadro in the step to Generate the Orca Input Parameters, changed the format Z-matrix compact from * int 0 1 to * gzmt 0 1, hence the Python scripts dont works. Someone with a Solution? And Thank you Anna ! Awesome Work !

Thank you for your video. I would like to ask if it is possible to remove the grid lines in the background for the spectrum.

WHY DONT I GET THE "HURRAY" MESSAGE? But it does says that "ORCA TERMINATED NORMALLY" Pls tell me how to get that "Hurray" status..thanks!😊

Perfeito!!! Muito obrigada por toda ajuda. Greetings from Brazil 🇧🇷

Hi, Many thanks for such an informative video. My question how we can run the calculation without solvent

Is gamess us paid for scientific publication purpose?

Hi. I downloaded your python script at your Github. It doesn't work. I used python3 to execute it. Could you please help me with that?

so the lower/upper bounds (-x015000 -x140000) are of energy (cm-1), not wavelength (nm)? Can you just not set these to get the full plot?

how can i add domie atoms?????

Hello, how to calculate equilibrium constant and diffusion constant using Gaussian or Gaussview

Hello can you please tell if we want to add a charge on an atom how we can do that ??

I can't able to visualize my output in the Avogadro tool, please give the solution.

yea, latest avogadro is not showing frequency

Does number of processors mean the same as number of cores or threads?

Hi, Many thanks for such an informative video. My question is what if we run the phosphorescent calculation for a compound with heavy metal like pt. So in that case should we specify spin multiplicity 3 (I mean 0 3 instead of 0 1 in this example) for step 3 and 4??

Thanks for this tutorial Actually I have a request plz make one more tutorial on guassian 9 related with charge density.

Dear colleague, I am trying to install GAMESS (US) precompiled exe on my WS2008R2SP1 server. Unfortunately, things have changed since your precious video, and the newer version of GAMESS now implements Intel MPI, which appears not to be compatible with old OS such as W7/WS2008R2. I followed your tutorial to at least let GAMESS run on ONE core, but invariably, it still requires impi.dll. Any suggestion? P.S. MSMPI works well with other QC packages

very well explained but i got a problem anyways. Im running orca from a server, not though my own computer so i dont know how to run orca_pltvib in this fashion. anybody could give a hand?

Thank you for this tutorial video. I am using RHF SP def2-SVP for a molecule. Also tried B3LYP def2-SVP. it does create the molden.input file. But I cannot view it in IboView. Error: Unexpected format: 'expected '[Molden Format]'. Orca Version: 3.03. OS: Windows 10. The calculation is successful every time as I can view the orbitals in Avogadro. Appreciate any help.

Hi. Can you recommend a topic/calculation that us quite easy for gamess aside frequencies? Thank you 🙂

Thank you for the video. When I tried to use this workflow for my work, I got a warning message saying that "WARNING: section "[7F]" is not supported!" in step 4. Do you know why is this warning? Thank you so much.

I need your help for creating input file for my complex. When i run it on my pc it goes for many days without any result. I think there is serious changes required in the input file. Will you help me?

Thank you very much please could you help us with more vidéos of calculations

Hi I want to do Raman shift prediction. COuld you please guide me on which OCRA software should I install?

this is amazing

How can i do these procedures with ORCA?

How to run this program in linux

I randomly clicked on the timeline and watched the chromium hexacarbonyl example. The electron count is wrong and so is the orbital diagram, you're mainly confusing charge with donated electrons. In fact, chromium puts all his electrons in the t2g orbitals whereas CO contributes with 12 electrons that fill lower energy MOs. So, let's say we want to focus only on the t2g and eg* orbitals. On one side you'll have completely empty eg* orbitals and on the other side completely filled t2g orbitals.

love this! :D

great vid :)

when i used this commands : python Kinisot.py reactant_output ts_output -iso "1" it is coming like this. what can I do? KINISOT.py v 1.0.1: 2022-01-08 11:33 Wrong number of arguments used. Correct format: Kinisot.py 2 x g09_output_files -iso 1 2 3 (-t <temp>) (-s <scalefactor>) (-cutoff <value>)